High-pressure NMR spectroscopy in studies of the conformational composition of small molecules of ibuprofen in supercritical carbon dioxide

Ilya Khodov; Alexey Dyshin; Sergey Efimov; Dmitry Ivlev; Michael Kiselev

doi:10.1016/j.molliq.2020.113113

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arXiv · 2003.09630

High-pressure NMR spectroscopy in studies of the conformational composition of small molecules of ibuprofen in supercritical carbon dioxide

Ilya Khodov·Alexey Dyshin·Sergey Efimov·Dmitry Ivlev·Michael Kiselev

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Abstract

An experimental approach in conducting NMR measurements at supercritical parameters of state is discussed. A novel design of the high-pressure NMR cell was developed which allowed eliminating the field inhomogeneity and, thus, increasing the sensitivity of the experiment at the supercritical state. Analysis of the MD simulations and NMR data showed that two conformers of ibuprofen dominate in the solution in supercritical CO2 along the critical isochore 1.3 \r{ho}cr(CO2). Conformer populations calculated from MD simulations and from NMR spectra agree with each other

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Ilya Khodov, Alexey Dyshin, Sergey Efimov, Dmitry Ivlev, Michael Kiselev. 2020-03-21. High-pressure NMR spectroscopy in studies of the conformational composition of small molecules of ibuprofen in supercritical carbon dioxide. https://doi.org/10.1016/j.molliq.2020.113113

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